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Saturday, February 25, 2012

Groovy Cheminformatics 5th edition

This is more like the update interval I had originally in mind: one month per version. In fact, this is the first edition for the same CDK release as the previous edition, and thus is edition 1.4.7-1. Still, this release adds 12 new pages, consisting mostly of a new Chapter 14, about molecular descriptors, and the CDK API for descriptor calculation:

Other new content includes a short code example for generating 3D coordinates.

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This blog deals with chemblaics in the broader sense. Chemblaics (pronounced chem-bla-ics) is the science that uses computers to solve problems in chemistry, biochemistry and related fields. The big difference between chemblaics and areas such as chem(o)?informatics, chemometrics, computational chemistry, etc, is that chemblaics only uses open source software, open data, and open standards, making experimental results reproducible and validatable. And this is a big difference!

About Me

Assistant professor at the Dept of Bioinformatics - BiGCaT at NUTRIM, Maastricht University, studying biology at an unsupervised and atomic level. Open Science is my main hobby resulting in participation in, among many others, Bioclipse, CDK and WikiPathways. ORCID:0000-0001-7542-0286. Posts on G+ are personal.

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